Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes

À propos
Confidentialité
Mentions légales

Graph Chatbot

Publications associées (32)

Page 2 sur 2

Power performance of a model floating wind turbine subjected to cyclic pitch motion: A wind tunnel study

Fernando Porté Agel, Guiyue Duan, Daniele Gattari

Wind tunnel experiments were performed with a miniature floating wind turbine model to study the effects of cyclic pitch motion on its power performance. The cyclic pitch motion was prescribed by two key parameters: pitch frequency and amplitude. The power ...

IOPscience2024

Million-scale data integrated deep neural network for phonon properties of heuslers spanning the periodic table

Hong Zhang, Changpeng Lin

Existing machine learning potentials for predicting phonon properties of crystals are typically limited on a material-to-material basis, primarily due to the exponential scaling of model complexity with the number of atomic species. We address this bottlen ...

NATURE PORTFOLIO2023

Plasmonic effects in the neutralization of slow ions at a metallic surface

Marnik Bercx

Secondary electron emission is an important process that plays a significant role in several plasma-related applications. As measuring the secondary electron yield experimentally is very challenging, quantitative modelling of this process to obtain reliabl ...

WILEY-V C H VERLAG GMBH2023

Modelling of metal alloys in realistic conditions with machine learning

Nataliya Lopanitsyna

Computer simulations based on statistical methods have emerged as a powerful tool for studying structure-property relationships at the atomistic level. However, to provide reliable insights into materials in realistic conditions, it is essential to accurat ...

EPFL2023

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

CO2 Capture and Release in Amine Solutions: To What Extent Can Molecular Simulations Help Understand the Trends?

Wanda Andreoni, Fabio Pietrucci, Changru Ma

Absorption in amine solutions is a well-established advanced technology for CO2 capture. However, the fundamental aspects of the chemical reactions occurring in solution still appear to be unclear. Our previous investigation of aqueous monoethanolamine (ME ...

2023

Tungsten oxide-based photoanodes: biomass valorization and the effects of oxygen vacancies

Nukorn Plainpan

Tungsten oxide-based materials have unique and intriguing properties as photoanode materials for solar energy conversion. The first part of the thesis focuses on the use of WO3 photoanodes for the oxidation of 5-(hydroxymethyl)furfural (HMF). Chapter one l ...

EPFL2023

Modeling high-entropy transition metal alloys with alchemical compression

Michele Ceriotti, Sandip De, Guillaume André Jean Fraux, Nataliya Lopanitsyna

Alloys composed of several elements in roughly equimolar composition, often referred to as high-entropy alloys, have long been of interest for their thermodynamics and peculiar mechanical properties, and more recently for their potential application in cat ...

AMER PHYSICAL SOC2023

Influence of aerosol acidity and organic ligands on transition metal solubility and oxidative potential of fine particulate matter in urban environments

Athanasios Nenes, Gerhard Lammel

The adverse health effects of air pollution around the world have been associated with the inhalation of fine particulate matter (PM2.5). Such outcomes are thought to be related to the induction of oxidative stress due to the excess formation of reactive o ...

Elsevier2023

Magnetic orderings and electronic structure of complex oxides from advanced Hubbard functionals

Luca Binci

Transition metal oxides represent a class of materials displaying very unusual electronic, structural and magnetic properties. They are extremely interesting, both from a technological and fundamental point of view. The most important characteristic of the ...

EPFL2023

Metal-Free Molecular Catalysts for the Oxygen Reduction Reaction: Electron Affinity as an Activity Descriptor

Ganna Gryn'ova, Juliette Veronique Schleicher

Heteroatom-doped polyaromatic hydrocarbons (or nanographenes) are promising molecular electrocatalysts for the oxygen reduction reaction (ORR). Here, we use density functional theory to investigate the first step of the ORR pathway (chemisorption) for a se ...

AMER CHEMICAL SOC2023

Efficient and Accurate Handling of Periodic Flows in Time-Sensitive Networks

Jean-Yves Le Boudec, Seyed Mohammadhossein Tabatabaee

Total Flow Analysis (TFA) is a method for the worst-case analysis of time-sensitive networks. It uses service curve characterizations of the network nodes and arrival curves of flows at their sources; for tractability, the latter are often taken to be line ...

2023